[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methanamine

• ChemBase ID: 263300
• Molecular Formular: C14H21NO2
• Molecular Mass: 235.32204
• Monoisotopic Mass: 235.15722892
• SMILES: c1(C2(CN)CCOCC2)c(ccc(c1)C)OC
• Canonical SMILES: NCC1(CCOCC1)c1cc(C)ccc1OC
• InChI: InChI=1S/C14H21NO2/c1-11-3-4-13(16-2)12(9-11)14(10-15)5-7-17-8-6-14/h3-4,9H,5-8,10,15H2,1-2H3
• InChIKey: IGCCIDMLRGNVFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(2-methoxy-5-methylphenyl)oxan-4-yl]methanamine
• IUPAC Traditional name: [4-(2-methoxy-5-methylphenyl)oxan-4-yl]methanamine
• Synonyms: [4-(2-methoxy-5-methylphenyl)oxan-4-yl]methanamine

Database IDs

• MDL Number: MFCD10692698
• PubChem SID: 164319210
• PubChem CID: 43119069

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3143194
• LogD (pH = 7.4): -0.3046766
• Log P: 1.663883
• Molar Refractivity: 69.2098 cm^3
• Polarizability: 27.071243 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.563

Product Information

• Purity: 95%